GENERAL INFO

Title: smD-E
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/60562
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C12H16O4
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Polarizable Continuum Model (PCM)
Model: PCM (using non-symmetric T matrix)
Atomic radii UFF
Solvent Dichloromethane
Eps= 8.930000
Eps(inf)= 2.028346

JOB |

Energies

Energy Value Units
SCF Done: -767.766178286 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4880 1.0483 -0.6895 1.9464

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.4182 -85.2427 -103.0882 -0.7059 -1.5632 -7.2727

JOB |

Energies

Energy Value Units
SCF Done: -767.766178286 Eh
Zero-point correction 0.261026 Eh
Thermal correction to Energy 0.279808 Eh
Thermal correction to Enthalpy 0.280752 Eh
Thermal correction to Gibbs Free Energy 0.212833 Eh
Sum of electronic and zero-point Energies -767.505152 Eh
Sum of electronic and thermal Energies -767.486370 Eh
Sum of electronic and thermal Enthalpies -767.485426 Eh
Sum of electronic and thermal Free Energies -767.553345 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4880 1.0483 -0.6895 1.9464

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.4182 -85.2427 -103.0882 -0.7059 -1.5632 -7.2727

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